remarks file: coupling.inp remarks test file for j-coupling refinement code remarks set seed 584930 end { seed for random velocity assignemnt } topology @CNS_TOPPAR:protein-allhdg5-4.top end parameter { set energy parameters } @CNS_TOPPAR:protein-allhdg5-4.param nbonds atom nbxmod -3 tolerance 0.5 repel 0.75 rcon 4.0 rexp 2 cutnb 4.5 end end flags include coup end { include the J-coupling energy term } segment name=" " chain { special links to pro } link pepp head - ala tail + pro end link pepp head - arg tail + pro end link pepp head - asn tail + pro end link pepp head - asp tail + pro end link pepp head - cys tail + pro end link pepp head - gln tail + pro end link pepp head - glu tail + pro end link pepp head - gly tail + pro end link pepp head - hish tail + pro end link pepp head - his tail + pro end link pepp head - ile tail + pro end link pepp head - leu tail + pro end link pepp head - lys tail + pro end link pepp head - met tail + pro end link pepp head - mse tail + pro end link pepp head - m3l tail + pro end link pepp head - phe tail + pro end link pepp head - pro tail + pro end link pepp head - cpr tail + pro end link pepp head - ser tail + pro end link pepp head - thr tail + pro end link pepp head - trp tail + pro end link pepp head - tyr tail + pro end link pepp head - val tail + pro end { special links to cpr } link pepp head - ala tail + cpr end link pepp head - arg tail + cpr end link pepp head - asn tail + cpr end link pepp head - asp tail + cpr end link pepp head - cys tail + cpr end link pepp head - gln tail + cpr end link pepp head - glu tail + cpr end link pepp head - gly tail + cpr end link pepp head - hish tail + cpr end link pepp head - his tail + cpr end link pepp head - ile tail + cpr end link pepp head - leu tail + cpr end link pepp head - lys tail + cpr end link pepp head - met tail + cpr end link pepp head - mse tail + cpr end link pepp head - m3l tail + cpr end link pepp head - phe tail + cpr end link pepp head - pro tail + cpr end link pepp head - cpr tail + cpr end link pepp head - ser tail + cpr end link pepp head - thr tail + cpr end link pepp head - trp tail + cpr end link pepp head - tyr tail + cpr end link pepp head - val tail + cpr end {- all other links use the standard patch -} link pept head - ala tail + ala end link pept head - ala tail + arg end link pept head - ala tail + asn end link pept head - ala tail + asp end link pept head - ala tail + cys end link pept head - ala tail + gln end link pept head - ala tail + glu end link pept head - ala tail + gly end link pept head - ala tail + hish end link pept head - ala tail + his end link pept head - ala tail + ile end link pept head - ala tail + leu end link pept head - ala tail + lys end link pept head - ala tail + met end link pept head - ala tail + mse end link pept head - ala tail + m3l end link pept head - ala tail + phe end link pept head - ala tail + ser end link pept head - ala tail + thr end link pept head - ala tail + trp end link pept head - ala tail + tyr end link pept head - ala tail + val end link pept head - arg tail + ala end link pept head - arg tail + arg end link pept head - arg tail + asn end link pept head - arg tail + asp end link pept head - arg tail + cys end link pept head - arg tail + gln end link pept head - arg tail + glu end link pept head - arg tail + gly end link pept head - arg tail + hish end link pept head - arg tail + his end link pept head - arg tail + ile end link pept head - arg tail + leu end link pept head - arg tail + lys end link pept head - arg tail + met end link pept head - arg tail + mse end link pept head - arg tail + m3l end link pept head - arg tail + phe end link pept head - arg tail + ser end link pept head - arg tail + thr end link pept head - arg tail + trp end link pept head - arg tail + tyr end link pept head - arg tail + val end link pept head - asn tail + ala end link pept head - asn tail + arg end link pept head - asn tail + asn end link pept head - asn tail + asp end link pept head - asn tail + cys end link pept head - asn tail + gln end link pept head - asn tail + glu end link pept head - asn tail + gly end link pept head - asn tail + hish end link pept head - asn tail + his end link pept head - asn tail + ile end link pept head - asn tail + leu end link pept head - asn tail + lys end link pept head - asn tail + met end link pept head - asn tail + mse end link pept head - asn tail + m3l end link pept head - asn tail + phe end link pept head - asn tail + ser end link pept head - asn tail + thr end link pept head - asn tail + trp end link pept head - asn tail + tyr end link pept head - asn tail + val end link pept head - asp tail + ala end link pept head - asp tail + arg end link pept head - asp tail + asn end link pept head - asp tail + asp end link pept head - asp tail + cys end link pept head - asp tail + gln end link pept head - asp tail + glu end link pept head - asp tail + gly end link pept head - asp tail + hish end link pept head - asp tail + his end link pept head - asp tail + ile end link pept head - asp tail + leu end link pept head - asp tail + lys end link pept head - asp tail + met end link pept head - asp tail + mse end link pept head - asp tail + m3l end link pept head - asp tail + phe end link pept head - asp tail + ser end link pept head - asp tail + thr end link pept head - asp tail + trp end link pept head - asp tail + tyr end link pept head - asp tail + val end link pept head - cys tail + ala end link pept head - cys tail + arg end link pept head - cys tail + asn end link pept head - cys tail + asp end link pept head - cys tail + cys end link pept head - cys tail + gln end link pept head - cys tail + glu end link pept head - cys tail + gly end link pept head - cys tail + hish end link pept head - cys tail + his end link pept head - cys tail + ile end link pept head - cys tail + leu end link pept head - cys tail + lys end link pept head - cys tail + met end link pept head - cys tail + mse end link pept head - cys tail + m3l end link pept head - cys tail + phe end link pept head - cys tail + ser end link pept head - cys tail + thr end link pept head - cys tail + trp end link pept head - cys tail + tyr end link pept head - cys tail + val end link pept head - gln tail + ala end link pept head - gln tail + arg end link pept head - gln tail + asn end link pept head - gln tail + asp end link pept head - gln tail + cys end link pept head - gln tail + gln end link pept head - gln tail + glu end link pept head - gln tail + gly end link pept head - gln tail + hish end link pept head - gln tail + his end link pept head - gln tail + ile end link pept head - gln tail + leu end link pept head - gln tail + lys end link pept head - gln tail + met end link pept head - gln tail + mse end link pept head - gln tail + m3l end link pept head - gln tail + phe end link pept head - gln tail + ser end link pept head - gln tail + thr end link pept head - gln tail + trp end link pept head - gln tail + tyr end link pept head - gln tail + val end link pept head - glu tail + ala end link pept head - glu tail + arg end link pept head - glu tail + asn end link pept head - glu tail + asp end link pept head - glu tail + cys end link pept head - glu tail + gln end link pept head - glu tail + glu end link pept head - glu tail + gly end link pept head - glu tail + hish end link pept head - glu tail + his end link pept head - glu tail + ile end link pept head - glu tail + leu end link pept head - glu tail + lys end link pept head - glu tail + met end link pept head - glu tail + mse end link pept head - glu tail + m3l end link pept head - glu tail + phe end link pept head - glu tail + ser end link pept head - glu tail + thr end link pept head - glu tail + trp end link pept head - glu tail + tyr end link pept head - glu tail + val end link pept head - gly tail + ala end link pept head - gly tail + arg end link pept head - gly tail + asn end link pept head - gly tail + asp end link pept head - gly tail + cys end link pept head - gly tail + gln end link pept head - gly tail + glu end link pept head - gly tail + gly end link pept head - gly tail + hish end link pept head - gly tail + his end link pept head - gly tail + ile end link pept head - gly tail + leu end link pept head - gly tail + lys end link pept head - gly tail + met end link pept head - gly tail + mse end link pept head - gly tail + m3l end link pept head - gly tail + phe end link pept head - gly tail + ser end link pept head - gly tail + thr end link pept head - gly tail + trp end link pept head - gly tail + tyr end link pept head - gly tail + val end link pept head - hish tail + ala end link pept head - hish tail + arg end link pept head - hish tail + asn end link pept head - hish tail + asp end link pept head - hish tail + cys end link pept head - hish tail + gln end link pept head - hish tail + glu end link pept head - hish tail + gly end link pept head - hish tail + hish end link pept head - hish tail + his end link pept head - hish tail + ile end link pept head - hish tail + leu end link pept head - hish tail + lys end link pept head - hish tail + met end link pept head - hish tail + mse end link pept head - hish tail + m3l end link pept head - hish tail + phe end link pept head - hish tail + ser end link pept head - hish tail + thr end link pept head - hish tail + trp end link pept head - hish tail + tyr end link pept head - hish tail + val end link pept head - his tail + ala end link pept head - his tail + arg end link pept head - his tail + asn end link pept head - his tail + asp end link pept head - his tail + cys end link pept head - his tail + gln end link pept head - his tail + glu end link pept head - his tail + gly end link pept head - his tail + hish end link pept head - his tail + his end link pept head - his tail + ile end link pept head - his tail + leu end link pept head - his tail + lys end link pept head - his tail + met end link pept head - his tail + mse end link pept head - his tail + m3l end link pept head - his tail + phe end link pept head - his tail + ser end link pept head - his tail + thr end link pept head - his tail + trp end link pept head - his tail + tyr end link pept head - his tail + val end link pept head - ile tail + ala end link pept head - ile tail + arg end link pept head - ile tail + asn end link pept head - ile tail + asp end link pept head - ile tail + cys end link pept head - ile tail + gln end link pept head - ile tail + glu end link pept head - ile tail + gly end link pept head - ile tail + hish end link pept head - ile tail + his end link pept head - ile tail + ile end link pept head - ile tail + leu end link pept head - ile tail + lys end link pept head - ile tail + met end link pept head - ile tail + mse end link pept head - ile tail + m3l end link pept head - ile tail + phe end link pept head - ile tail + ser end link pept head - ile tail + thr end link pept head - ile tail + trp end link pept head - ile tail + tyr end link pept head - ile tail + val end link pept head - leu tail + ala end link pept head - leu tail + arg end link pept head - leu tail + asn end link pept head - leu tail + asp end link pept head - leu tail + cys end link pept head - leu tail + gln end link pept head - leu tail + glu end link pept head - leu tail + gly end link pept head - leu tail + hish end link pept head - leu tail + his end link pept head - leu tail + ile end link pept head - leu tail + leu end link pept head - leu tail + lys end link pept head - leu tail + met end link pept head - leu tail + mse end link pept head - leu tail + m3l end link pept head - leu tail + phe end link pept head - leu tail + ser end link pept head - leu tail + thr end link pept head - leu tail + trp end link pept head - leu tail + tyr end link pept head - leu tail + val end link pept head - lys tail + ala end link pept head - lys tail + arg end link pept head - lys tail + asn end link pept head - lys tail + asp end link pept head - lys tail + cys end link pept head - lys tail + gln end link pept head - lys tail + glu end link pept head - lys tail + gly end link pept head - lys tail + hish end link pept head - lys tail + his end link pept head - lys tail + ile end link pept head - lys tail + leu end link pept head - lys tail + lys end link pept head - lys tail + met end link pept head - lys tail + mse end link pept head - lys tail + m3l end link pept head - lys tail + phe end link pept head - lys tail + ser end link pept head - lys tail + thr end link pept head - lys tail + trp end link pept head - lys tail + tyr end link pept head - lys tail + val end link pept head - met tail + ala end link pept head - met tail + arg end link pept head - met tail + asn end link pept head - met tail + asp end link pept head - met tail + cys end link pept head - met tail + gln end link pept head - met tail + glu end link pept head - met tail + gly end link pept head - met tail + hish end link pept head - met tail + his end link pept head - met tail + ile end link pept head - met tail + leu end link pept head - met tail + lys end link pept head - met tail + met end link pept head - met tail + mse end link pept head - met tail + m3l end link pept head - met tail + phe end link pept head - met tail + ser end link pept head - met tail + thr end link pept head - met tail + trp end link pept head - met tail + tyr end link pept head - met tail + val end link pept head - mse tail + ala end link pept head - mse tail + arg end link pept head - mse tail + asn end link pept head - mse tail + asp end link pept head - mse tail + cys end link pept head - mse tail + gln end link pept head - mse tail + glu end link pept head - mse tail + gly end link pept head - mse tail + hish end link pept head - mse tail + his end link pept head - mse tail + ile end link pept head - mse tail + leu end link pept head - mse tail + lys end link pept head - mse tail + met end link pept head - mse tail + mse end link pept head - mse tail + m3l end link pept head - mse tail + phe end link pept head - mse tail + ser end link pept head - mse tail + thr end link pept head - mse tail + trp end link pept head - mse tail + tyr end link pept head - mse tail + val end link pept head - m3l tail + ala end link pept head - m3l tail + arg end link pept head - m3l tail + asn end link pept head - m3l tail + asp end link pept head - m3l tail + cys end link pept head - m3l tail + gln end link pept head - m3l tail + glu end link pept head - m3l tail + gly end link pept head - m3l tail + hish end link pept head - m3l tail + his end link pept head - m3l tail + ile end link pept head - m3l tail + leu end link pept head - m3l tail + lys end link pept head - m3l tail + met end link pept head - m3l tail + mse end link pept head - m3l tail + m3l end link pept head - m3l tail + phe end link pept head - m3l tail + ser end link pept head - m3l tail + thr end link pept head - m3l tail + trp end link pept head - m3l tail + tyr end link pept head - m3l tail + val end link pept head - phe tail + ala end link pept head - phe tail + arg end link pept head - phe tail + asn end link pept head - phe tail + asp end link pept head - phe tail + cys end link pept head - phe tail + gln end link pept head - phe tail + glu end link pept head - phe tail + gly end link pept head - phe tail + hish end link pept head - phe tail + his end link pept head - phe tail + ile end link pept head - phe tail + leu end link pept head - phe tail + lys end link pept head - phe tail + met end link pept head - phe tail + mse end link pept head - phe tail + m3l end link pept head - phe tail + phe end link pept head - phe tail + ser end link pept head - phe tail + thr end link pept head - phe tail + trp end link pept head - phe tail + tyr end link pept head - phe tail + val end link pept head - pro tail + ala end link pept head - pro tail + arg end link pept head - pro tail + asn end link pept head - pro tail + asp end link pept head - pro tail + cys end link pept head - pro tail + gln end link pept head - pro tail + glu end link pept head - pro tail + gly end link pept head - pro tail + hish end link pept head - pro tail + his end link pept head - pro tail + ile end link pept head - pro tail + leu end link pept head - pro tail + lys end link pept head - pro tail + met end link pept head - pro tail + mse end link pept head - pro tail + m3l end link pept head - pro tail + phe end link pept head - pro tail + ser end link pept head - pro tail + thr end link pept head - pro tail + trp end link pept head - pro tail + tyr end link pept head - pro tail + val end link pept head - cpr tail + ala end link pept head - cpr tail + arg end link pept head - cpr tail + asn end link pept head - cpr tail + asp end link pept head - cpr tail + cys end link pept head - cpr tail + gln end link pept head - cpr tail + glu end link pept head - cpr tail + gly end link pept head - cpr tail + hish end link pept head - cpr tail + his end link pept head - cpr tail + ile end link pept head - cpr tail + leu end link pept head - cpr tail + lys end link pept head - cpr tail + met end link pept head - cpr tail + mse end link pept head - cpr tail + m3l end link pept head - cpr tail + phe end link pept head - cpr tail + ser end link pept head - cpr tail + thr end link pept head - cpr tail + trp end link pept head - cpr tail + tyr end link pept head - cpr tail + val end link pept head - ser tail + ala end link pept head - ser tail + arg end link pept head - ser tail + asn end link pept head - ser tail + asp end link pept head - ser tail + cys end link pept head - ser tail + gln end link pept head - ser tail + glu end link pept head - ser tail + gly end link pept head - ser tail + hish end link pept head - ser tail + his end link pept head - ser tail + ile end link pept head - ser tail + leu end link pept head - ser tail + lys end link pept head - ser tail + met end link pept head - ser tail + mse end link pept head - ser tail + m3l end link pept head - ser tail + phe end link pept head - ser tail + ser end link pept head - ser tail + thr end link pept head - ser tail + trp end link pept head - ser tail + tyr end link pept head - ser tail + val end link pept head - thr tail + ala end link pept head - thr tail + arg end link pept head - thr tail + asn end link pept head - thr tail + asp end link pept head - thr tail + cys end link pept head - thr tail + gln end link pept head - thr tail + glu end link pept head - thr tail + gly end link pept head - thr tail + hish end link pept head - thr tail + his end link pept head - thr tail + ile end link pept head - thr tail + leu end link pept head - thr tail + lys end link pept head - thr tail + met end link pept head - thr tail + mse end link pept head - thr tail + m3l end link pept head - thr tail + phe end link pept head - thr tail + ser end link pept head - thr tail + thr end link pept head - thr tail + trp end link pept head - thr tail + tyr end link pept head - thr tail + val end link pept head - trp tail + ala end link pept head - trp tail + arg end link pept head - trp tail + asn end link pept head - trp tail + asp end link pept head - trp tail + cys end link pept head - trp tail + gln end link pept head - trp tail + glu end link pept head - trp tail + gly end link pept head - trp tail + hish end link pept head - trp tail + his end link pept head - trp tail + ile end link pept head - trp tail + leu end link pept head - trp tail + lys end link pept head - trp tail + met end link pept head - trp tail + mse end link pept head - trp tail + m3l end link pept head - trp tail + phe end link pept head - trp tail + ser end link pept head - trp tail + thr end link pept head - trp tail + trp end link pept head - trp tail + tyr end link pept head - trp tail + val end link pept head - tyr tail + ala end link pept head - tyr tail + arg end link pept head - tyr tail + asn end link pept head - tyr tail + asp end link pept head - tyr tail + cys end link pept head - tyr tail + gln end link pept head - tyr tail + glu end link pept head - tyr tail + gly end link pept head - tyr tail + hish end link pept head - tyr tail + his end link pept head - tyr tail + ile end link pept head - tyr tail + leu end link pept head - tyr tail + lys end link pept head - tyr tail + met end link pept head - tyr tail + mse end link pept head - tyr tail + m3l end link pept head - tyr tail + phe end link pept head - tyr tail + ser end link pept head - tyr tail + thr end link pept head - tyr tail + trp end link pept head - tyr tail + tyr end link pept head - tyr tail + val end link pept head - val tail + ala end link pept head - val tail + arg end link pept head - val tail + asn end link pept head - val tail + asp end link pept head - val tail + cys end link pept head - val tail + gln end link pept head - val tail + glu end link pept head - val tail + gly end link pept head - val tail + hish end link pept head - val tail + his end link pept head - val tail + ile end link pept head - val tail + leu end link pept head - val tail + lys end link pept head - val tail + met end link pept head - val tail + mse end link pept head - val tail + m3l end link pept head - val tail + phe end link pept head - val tail + ser end link pept head - val tail + thr end link pept head - val tail + trp end link pept head - val tail + tyr end link pept head - val tail + val end coor REMARK FILENAME="" REMARK randoma01 final structure REMARK DATE: 3-JUN-89 18:50:57 created by user: NILGES ATOM 1 N PHE 1 2.099 -0.708 -0.487 1.00 0.00 ATOM 2 HN PHE 1 2.770 -0.387 -1.118 1.00 0.00 ATOM 3 CA PHE 1 1.159 -1.850 -0.935 1.00 0.00 ATOM 4 HA PHE 1 0.416 -1.441 -1.597 1.00 0.00 ATOM 5 CB PHE 1 2.056 -2.837 -1.684 1.00 0.00 ATOM 6 HB1 PHE 1 2.506 -2.337 -2.531 1.00 0.00 ATOM 7 HB2 PHE 1 2.835 -3.176 -1.027 1.00 0.00 ATOM 8 CG PHE 1 1.249 -4.032 -2.191 1.00 0.00 ATOM 9 CD1 PHE 1 0.734 -4.034 -3.499 1.00 0.00 ATOM 10 HD1 PHE 1 0.910 -3.186 -4.146 1.00 0.00 ATOM 11 CD2 PHE 1 1.014 -5.143 -1.364 1.00 0.00 ATOM 12 HD2 PHE 1 1.406 -5.155 -0.356 1.00 0.00 ATOM 13 CE1 PHE 1 -0.001 -5.127 -3.970 1.00 0.00 ATOM 14 HE1 PHE 1 -0.394 -5.120 -4.977 1.00 0.00 ATOM 15 CE2 PHE 1 0.278 -6.236 -1.839 1.00 0.00 ATOM 16 HE2 PHE 1 0.101 -7.087 -1.197 1.00 0.00 ATOM 17 CZ PHE 1 -0.228 -6.227 -3.141 1.00 0.00 ATOM 18 HZ PHE 1 -0.792 -7.072 -3.508 1.00 0.00 ATOM 19 C PHE 1 0.438 -2.578 0.240 1.00 0.00 ATOM 20 O PHE 1 1.032 -2.783 1.279 1.00 0.00 ATOM 21 N PRO 2 -0.873 -3.033 0.048 1.00 0.00 ATOM 22 CA PRO 2 -1.722 -2.887 -1.213 1.00 0.00 ATOM 23 HA PRO 2 -1.099 -2.871 -2.066 1.00 0.00 ATOM 24 CB PRO 2 -2.553 -4.222 -1.204 1.00 0.00 ATOM 25 HB1 PRO 2 -3.619 -4.020 -1.254 1.00 0.00 ATOM 26 HB2 PRO 2 -2.269 -4.845 -2.049 1.00 0.00 ATOM 27 CG PRO 2 -2.216 -4.943 0.131 1.00 0.00 ATOM 28 HG1 PRO 2 -3.120 -5.308 0.613 1.00 0.00 ATOM 29 HG2 PRO 2 -1.553 -5.767 -0.086 1.00 0.00 ATOM 30 CD PRO 2 -1.486 -3.900 1.026 1.00 0.00 ATOM 31 HD1 PRO 2 -2.191 -3.335 1.634 1.00 0.00 ATOM 32 HD2 PRO 2 -0.734 -4.367 1.655 1.00 0.00 ATOM 33 C PRO 2 -2.817 -1.666 -1.181 1.00 0.00 ATOM 34 O PRO 2 -3.466 -1.484 -0.173 1.00 0.00 ATOM 35 N THR 3 -2.970 -0.880 -2.310 1.00 0.00 ATOM 36 HN THR 3 -2.364 -0.953 -2.986 1.00 0.00 ATOM 37 CA THR 3 -4.044 0.243 -2.398 1.00 0.00 ATOM 38 HA THR 3 -3.835 0.867 -3.272 1.00 0.00 ATOM 39 CB THR 3 -5.443 -0.389 -2.479 1.00 0.00 ATOM 40 HB THR 3 -6.204 0.343 -2.740 1.00 0.00 ATOM 41 OG1 THR 3 -5.675 -0.922 -1.212 1.00 0.00 ATOM 42 HG1 THR 3 -4.891 -0.767 -0.696 1.00 0.00 ATOM 43 CG2 THR 3 -5.441 -1.605 -3.409 1.00 0.00 ATOM 44 HG21 THR 3 -6.443 -1.997 -3.495 1.00 0.00 ATOM 45 HG22 THR 3 -5.085 -1.317 -4.386 1.00 0.00 ATOM 46 HG23 THR 3 -4.793 -2.371 -3.005 1.00 0.00 ATOM 47 C THR 3 -3.922 1.058 -1.191 1.00 0.00 ATOM 48 O THR 3 -4.720 0.983 -0.278 1.00 0.00 ATOM 49 N LYS 4 -2.911 1.863 -1.194 1.00 0.00 ATOM 50 HN LYS 4 -2.395 1.965 -1.948 1.00 0.00 ATOM 51 CA LYS 4 -2.541 2.542 0.001 1.00 0.00 ATOM 52 HA LYS 4 -3.386 2.904 0.542 1.00 0.00 ATOM 53 CB LYS 4 -1.882 1.336 0.690 1.00 0.00 ATOM 54 HB1 LYS 4 -1.679 1.558 1.670 1.00 0.00 ATOM 55 HB2 LYS 4 -2.565 0.468 0.665 1.00 0.00 ATOM 56 CG LYS 4 -0.531 0.920 -0.067 1.00 0.00 ATOM 57 HG1 LYS 4 0.245 1.368 0.408 1.00 0.00 ATOM 58 HG2 LYS 4 -0.419 -0.126 0.041 1.00 0.00 ATOM 59 CD LYS 4 -0.464 1.290 -1.657 1.00 0.00 ATOM 60 HD1 LYS 4 -1.100 0.624 -2.204 1.00 0.00 ATOM 61 HD2 LYS 4 -0.775 2.271 -1.837 1.00 0.00 ATOM 62 CE LYS 4 0.978 1.199 -2.212 1.00 0.00 ATOM 63 HE1 LYS 4 1.124 0.277 -2.740 1.00 0.00 ATOM 64 HE2 LYS 4 1.675 1.266 -1.423 1.00 0.00 ATOM 65 NZ LYS 4 1.228 2.325 -3.157 1.00 0.00 ATOM 66 HZ1 LYS 4 0.361 2.523 -3.695 1.00 0.00 ATOM 67 HZ2 LYS 4 1.992 2.063 -3.812 1.00 0.00 ATOM 68 HZ3 LYS 4 1.505 3.173 -2.621 1.00 0.00 ATOM 69 C LYS 4 -1.420 3.649 -0.216 1.00 0.00 ATOM 70 O LYS 4 -1.540 4.544 -1.030 1.00 0.00 ATOM 71 N TRP 5 -0.375 3.491 0.579 1.00 0.00 ATOM 72 HN TRP 5 -0.431 2.843 1.239 1.00 0.00 ATOM 73 CA TRP 5 0.883 4.275 0.488 1.00 0.00 ATOM 74 HA TRP 5 0.825 4.958 -0.353 1.00 0.00 ATOM 75 CB TRP 5 1.156 4.995 1.825 1.00 0.00 ATOM 76 HB1 TRP 5 1.586 4.313 2.534 1.00 0.00 ATOM 77 HB2 TRP 5 1.846 5.811 1.659 1.00 0.00 ATOM 78 CG TRP 5 -0.160 5.557 2.375 1.00 0.00 ATOM 79 CD1 TRP 5 -0.699 6.699 1.966 1.00 0.00 ATOM 80 HD1 TRP 5 -0.322 7.381 1.215 1.00 0.00 ATOM 81 CD2 TRP 5 -0.903 4.985 3.310 1.00 0.00 ATOM 82 NE1 TRP 5 -1.821 6.811 2.697 1.00 0.00 ATOM 83 HE1 TRP 5 -2.437 7.567 2.610 1.00 0.00 ATOM 84 CE2 TRP 5 -2.035 5.770 3.579 1.00 0.00 ATOM 85 CE3 TRP 5 -0.718 3.780 4.024 1.00 0.00 ATOM 86 HE3 TRP 5 0.134 3.155 3.823 1.00 0.00 ATOM 87 CZ2 TRP 5 -2.967 5.365 4.542 1.00 0.00 ATOM 88 HZ2 TRP 5 -3.836 5.974 4.740 1.00 0.00 ATOM 89 CZ3 TRP 5 -1.654 3.382 4.987 1.00 0.00 ATOM 90 HZ3 TRP 5 -1.506 2.464 5.535 1.00 0.00 ATOM 91 CH2 TRP 5 -2.775 4.173 5.244 1.00 0.00 ATOM 92 HH2 TRP 5 -3.493 3.864 5.990 1.00 0.00 ATOM 93 C TRP 5 1.981 3.202 0.226 1.00 0.00 ATOM 94 O TRP 5 2.671 3.235 -0.774 1.00 0.00 ATOM 95 N PHE 6 2.121 2.278 1.208 1.00 0.00 ATOM 96 HN PHE 6 1.658 2.408 2.058 1.00 0.00 ATOM 97 CA PHE 6 3.006 1.060 1.039 1.00 0.00 ATOM 98 HA PHE 6 3.685 1.211 0.195 1.00 0.00 ATOM 99 CB PHE 6 3.766 0.815 2.361 1.00 0.00 ATOM 100 HB1 PHE 6 4.092 1.757 2.774 1.00 0.00 ATOM 101 HB2 PHE 6 3.118 0.320 3.073 1.00 0.00 ATOM 102 CG PHE 6 4.987 -0.068 2.090 1.00 0.00 ATOM 103 CD1 PHE 6 6.273 0.498 2.008 1.00 0.00 ATOM 104 HD1 PHE 6 6.400 1.563 2.139 1.00 0.00 ATOM 105 CD2 PHE 6 4.840 -1.454 1.919 1.00 0.00 ATOM 106 HD2 PHE 6 3.858 -1.901 1.980 1.00 0.00 ATOM 107 CE1 PHE 6 7.388 -0.312 1.759 1.00 0.00 ATOM 108 HE1 PHE 6 8.374 0.130 1.695 1.00 0.00 ATOM 109 CE2 PHE 6 5.958 -2.261 1.670 1.00 0.00 ATOM 110 HE2 PHE 6 5.835 -3.325 1.537 1.00 0.00 ATOM 111 CZ PHE 6 7.230 -1.689 1.591 1.00 0.00 ATOM 112 HZ PHE 6 8.092 -2.313 1.398 1.00 0.00 ATOM 113 C PHE 6 2.057 -0.172 0.745 1.00 0.00 ATOM 114 O PHE 6 1.314 -0.568 1.614 1.00 0.00 END end end coor REMARK FILENAME="" REMARK randoma01 final structure REMARK DATE: 3-JUN-89 18:50:57 created by user: NILGES ATOM 1 N PHE 1 2.099 -0.708 -0.487 1.00 0.00 ATOM 2 HN PHE 1 2.770 -0.387 -1.118 1.00 0.00 ATOM 3 CA PHE 1 1.159 -1.850 -0.935 1.00 0.00 ATOM 4 HA PHE 1 0.416 -1.441 -1.597 1.00 0.00 ATOM 5 CB PHE 1 2.056 -2.837 -1.684 1.00 0.00 ATOM 6 HB1 PHE 1 2.506 -2.337 -2.531 1.00 0.00 ATOM 7 HB2 PHE 1 2.835 -3.176 -1.027 1.00 0.00 ATOM 8 CG PHE 1 1.249 -4.032 -2.191 1.00 0.00 ATOM 9 CD1 PHE 1 0.734 -4.034 -3.499 1.00 0.00 ATOM 10 HD1 PHE 1 0.910 -3.186 -4.146 1.00 0.00 ATOM 11 CD2 PHE 1 1.014 -5.143 -1.364 1.00 0.00 ATOM 12 HD2 PHE 1 1.406 -5.155 -0.356 1.00 0.00 ATOM 13 CE1 PHE 1 -0.001 -5.127 -3.970 1.00 0.00 ATOM 14 HE1 PHE 1 -0.394 -5.120 -4.977 1.00 0.00 ATOM 15 CE2 PHE 1 0.278 -6.236 -1.839 1.00 0.00 ATOM 16 HE2 PHE 1 0.101 -7.087 -1.197 1.00 0.00 ATOM 17 CZ PHE 1 -0.228 -6.227 -3.141 1.00 0.00 ATOM 18 HZ PHE 1 -0.792 -7.072 -3.508 1.00 0.00 ATOM 19 C PHE 1 0.438 -2.578 0.240 1.00 0.00 ATOM 20 O PHE 1 1.032 -2.783 1.279 1.00 0.00 ATOM 21 N PRO 2 -0.873 -3.033 0.048 1.00 0.00 ATOM 22 CA PRO 2 -1.722 -2.887 -1.213 1.00 0.00 ATOM 23 HA PRO 2 -1.099 -2.871 -2.066 1.00 0.00 ATOM 24 CB PRO 2 -2.553 -4.222 -1.204 1.00 0.00 ATOM 25 HB1 PRO 2 -3.619 -4.020 -1.254 1.00 0.00 ATOM 26 HB2 PRO 2 -2.269 -4.845 -2.049 1.00 0.00 ATOM 27 CG PRO 2 -2.216 -4.943 0.131 1.00 0.00 ATOM 28 HG1 PRO 2 -3.120 -5.308 0.613 1.00 0.00 ATOM 29 HG2 PRO 2 -1.553 -5.767 -0.086 1.00 0.00 ATOM 30 CD PRO 2 -1.486 -3.900 1.026 1.00 0.00 ATOM 31 HD1 PRO 2 -2.191 -3.335 1.634 1.00 0.00 ATOM 32 HD2 PRO 2 -0.734 -4.367 1.655 1.00 0.00 ATOM 33 C PRO 2 -2.817 -1.666 -1.181 1.00 0.00 ATOM 34 O PRO 2 -3.466 -1.484 -0.173 1.00 0.00 ATOM 35 N THR 3 -2.970 -0.880 -2.310 1.00 0.00 ATOM 36 HN THR 3 -2.364 -0.953 -2.986 1.00 0.00 ATOM 37 CA THR 3 -4.044 0.243 -2.398 1.00 0.00 ATOM 38 HA THR 3 -3.835 0.867 -3.272 1.00 0.00 ATOM 39 CB THR 3 -5.443 -0.389 -2.479 1.00 0.00 ATOM 40 HB THR 3 -6.204 0.343 -2.740 1.00 0.00 ATOM 41 OG1 THR 3 -5.675 -0.922 -1.212 1.00 0.00 ATOM 42 HG1 THR 3 -4.891 -0.767 -0.696 1.00 0.00 ATOM 43 CG2 THR 3 -5.441 -1.605 -3.409 1.00 0.00 ATOM 44 HG21 THR 3 -6.443 -1.997 -3.495 1.00 0.00 ATOM 45 HG22 THR 3 -5.085 -1.317 -4.386 1.00 0.00 ATOM 46 HG23 THR 3 -4.793 -2.371 -3.005 1.00 0.00 ATOM 47 C THR 3 -3.922 1.058 -1.191 1.00 0.00 ATOM 48 O THR 3 -4.720 0.983 -0.278 1.00 0.00 ATOM 49 N LYS 4 -2.911 1.863 -1.194 1.00 0.00 ATOM 50 HN LYS 4 -2.395 1.965 -1.948 1.00 0.00 ATOM 51 CA LYS 4 -2.541 2.542 0.001 1.00 0.00 ATOM 52 HA LYS 4 -3.386 2.904 0.542 1.00 0.00 ATOM 53 CB LYS 4 -1.882 1.336 0.690 1.00 0.00 ATOM 54 HB1 LYS 4 -1.679 1.558 1.670 1.00 0.00 ATOM 55 HB2 LYS 4 -2.565 0.468 0.665 1.00 0.00 ATOM 56 CG LYS 4 -0.531 0.920 -0.067 1.00 0.00 ATOM 57 HG1 LYS 4 0.245 1.368 0.408 1.00 0.00 ATOM 58 HG2 LYS 4 -0.419 -0.126 0.041 1.00 0.00 ATOM 59 CD LYS 4 -0.464 1.290 -1.657 1.00 0.00 ATOM 60 HD1 LYS 4 -1.100 0.624 -2.204 1.00 0.00 ATOM 61 HD2 LYS 4 -0.775 2.271 -1.837 1.00 0.00 ATOM 62 CE LYS 4 0.978 1.199 -2.212 1.00 0.00 ATOM 63 HE1 LYS 4 1.124 0.277 -2.740 1.00 0.00 ATOM 64 HE2 LYS 4 1.675 1.266 -1.423 1.00 0.00 ATOM 65 NZ LYS 4 1.228 2.325 -3.157 1.00 0.00 ATOM 66 HZ1 LYS 4 0.361 2.523 -3.695 1.00 0.00 ATOM 67 HZ2 LYS 4 1.992 2.063 -3.812 1.00 0.00 ATOM 68 HZ3 LYS 4 1.505 3.173 -2.621 1.00 0.00 ATOM 69 C LYS 4 -1.420 3.649 -0.216 1.00 0.00 ATOM 70 O LYS 4 -1.540 4.544 -1.030 1.00 0.00 ATOM 71 N TRP 5 -0.375 3.491 0.579 1.00 0.00 ATOM 72 HN TRP 5 -0.431 2.843 1.239 1.00 0.00 ATOM 73 CA TRP 5 0.883 4.275 0.488 1.00 0.00 ATOM 74 HA TRP 5 0.825 4.958 -0.353 1.00 0.00 ATOM 75 CB TRP 5 1.156 4.995 1.825 1.00 0.00 ATOM 76 HB1 TRP 5 1.586 4.313 2.534 1.00 0.00 ATOM 77 HB2 TRP 5 1.846 5.811 1.659 1.00 0.00 ATOM 78 CG TRP 5 -0.160 5.557 2.375 1.00 0.00 ATOM 79 CD1 TRP 5 -0.699 6.699 1.966 1.00 0.00 ATOM 80 HD1 TRP 5 -0.322 7.381 1.215 1.00 0.00 ATOM 81 CD2 TRP 5 -0.903 4.985 3.310 1.00 0.00 ATOM 82 NE1 TRP 5 -1.821 6.811 2.697 1.00 0.00 ATOM 83 HE1 TRP 5 -2.437 7.567 2.610 1.00 0.00 ATOM 84 CE2 TRP 5 -2.035 5.770 3.579 1.00 0.00 ATOM 85 CE3 TRP 5 -0.718 3.780 4.024 1.00 0.00 ATOM 86 HE3 TRP 5 0.134 3.155 3.823 1.00 0.00 ATOM 87 CZ2 TRP 5 -2.967 5.365 4.542 1.00 0.00 ATOM 88 HZ2 TRP 5 -3.836 5.974 4.740 1.00 0.00 ATOM 89 CZ3 TRP 5 -1.654 3.382 4.987 1.00 0.00 ATOM 90 HZ3 TRP 5 -1.506 2.464 5.535 1.00 0.00 ATOM 91 CH2 TRP 5 -2.775 4.173 5.244 1.00 0.00 ATOM 92 HH2 TRP 5 -3.493 3.864 5.990 1.00 0.00 ATOM 93 C TRP 5 1.981 3.202 0.226 1.00 0.00 ATOM 94 O TRP 5 2.671 3.235 -0.774 1.00 0.00 ATOM 95 N PHE 6 2.121 2.278 1.208 1.00 0.00 ATOM 96 HN PHE 6 1.658 2.408 2.058 1.00 0.00 ATOM 97 CA PHE 6 3.006 1.060 1.039 1.00 0.00 ATOM 98 HA PHE 6 3.685 1.211 0.195 1.00 0.00 ATOM 99 CB PHE 6 3.766 0.815 2.361 1.00 0.00 ATOM 100 HB1 PHE 6 4.092 1.757 2.774 1.00 0.00 ATOM 101 HB2 PHE 6 3.118 0.320 3.073 1.00 0.00 ATOM 102 CG PHE 6 4.987 -0.068 2.090 1.00 0.00 ATOM 103 CD1 PHE 6 6.273 0.498 2.008 1.00 0.00 ATOM 104 HD1 PHE 6 6.400 1.563 2.139 1.00 0.00 ATOM 105 CD2 PHE 6 4.840 -1.454 1.919 1.00 0.00 ATOM 106 HD2 PHE 6 3.858 -1.901 1.980 1.00 0.00 ATOM 107 CE1 PHE 6 7.388 -0.312 1.759 1.00 0.00 ATOM 108 HE1 PHE 6 8.374 0.130 1.695 1.00 0.00 ATOM 109 CE2 PHE 6 5.958 -2.261 1.670 1.00 0.00 ATOM 110 HE2 PHE 6 5.835 -3.325 1.537 1.00 0.00 ATOM 111 CZ PHE 6 7.230 -1.689 1.591 1.00 0.00 ATOM 112 HZ PHE 6 8.092 -2.313 1.398 1.00 0.00 ATOM 113 C PHE 6 2.057 -0.172 0.745 1.00 0.00 ATOM 114 O PHE 6 1.314 -0.568 1.614 1.00 0.00 END couplings potential harmonic class phi nres=10 potential harm coefficients 6.98 -1.38 1.72 -60.0 force 1.0 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca ) (resid 2 and name c ) 8.0 0.0 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca ) (resid 3 and name c ) 5.0 0.0 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca ) (resid 4 and name c ) 7.0 0.0 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca ) (resid 5 and name c ) 8.0 0.0 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca ) (resid 6 and name c ) 10.0 0.0 class chi1 potential mult force 1.0 0.2 coefficients 6.98 -1.38 1.72 0.0 assign (resid 1 and name ha ) (resid 1 and name ca ) (resid 1 and name cb ) (resid 1 and name hb1 ) (resid 1 and name ha ) (resid 1 and name ca ) (resid 1 and name cb ) (resid 1 and name hb2 ) 10.0 0.0 4.0 0.0 assign (resid 4 and name ha ) (resid 4 and name ca ) (resid 4 and name cb ) (resid 4 and name hb1 ) (resid 4 and name ha ) (resid 4 and name ca ) (resid 4 and name cb ) (resid 4 and name hb2 ) 10.0 0.0 4.0 0.0 end coup print threshold=1.0 class phi end evaluate ($rms_phi = $rms) evaluate ($viols_phi = $violations) coup print threshold 0.0 class chi1 end eval ($rms_chi1 = $rms) eval ($viols_chi1 = $violations) minimize powell nstep= 10 nprint=20 end coup print threshold=1.0 class phi end evaluate ($end_rms_phi = $rms) evaluate ($end_viols_phi = $violations) coup print threshold 0.0 class chi1 end eval ($end_rms_chi1 = $rms) eval ($end_viols_chi1 = $violations) display $rms_phi $viols_phi $rms_chi1 $viols_chi1 display $end_rms_phi $end_viols_phi $end_rms_chi1 $end_viols_chi1 set seed = 7 end couplings part = 2 end couplings cv = 1 end coup print threshold=1.0 class phi end evaluate ($rms_phi = $rms) evaluate ($viols_phi = $violations) evaluate ($test_rms_phi = $test_rms) evaluate ($test_viols_phi = $test_violations) coup print threshold 0.0 class chi1 end eval ($rms_chi1 = $rms) eval ($viols_chi1 = $violations) eval ($test_rms_chi1 = $test_rms) eval ($test_viols_chi1 = $test_violations) minimize powell nstep= 10 nprint=20 end energy end coup print threshold=1.0 class phi end evaluate ($end_rms_phi = $rms) evaluate ($end_viols_phi = $violations) evaluate ($end_test_rms_phi = $test_rms) evaluate ($end_test_viols_phi = $test_violations) coup print threshold 0.0 class chi1 end eval ($end_rms_chi1 = $rms) eval ($end_viols_chi1 = $violations) eval ($end_test_rms_chi1 = $test_rms) eval ($end_test_viols_chi1 = $test_violations) display WORKING SET (start): $rms_phi $viols_phi $rms_chi1 $viols_chi1 display WORKING SET (end) : $end_rms_phi $end_viols_phi $end_rms_chi1 display TEST SET 1 (start): $test_rms_phi $test_viols_phi $test_rms_chi1 $test_viols_chi1 display TEST SET 1 (end) : $end_test_rms_phi $end_test_viols_phi $end_test_rms_chi1 $end_test_viols_chi1 couplings cv = 2 end coup print threshold=1.0 class phi end evaluate ($rms_phi = $rms) evaluate ($viols_phi = $violations) evaluate ($test_rms_phi = $test_rms) evaluate ($test_viols_phi = $test_violations) coup print threshold 0.0 class chi1 end eval ($rms_chi1 = $rms) eval ($viols_chi1 = $violations) eval ($test_rms_chi1 = $test_rms) eval ($test_viols_chi1 = $test_violations) minimize powell nstep= 10 nprint=20 end energy end coup print threshold=1.0 class phi end evaluate ($end_rms_phi = $rms) evaluate ($end_viols_phi = $violations) evaluate ($end_test_rms_phi = $test_rms) evaluate ($end_test_viols_phi = $test_violations) coup print threshold 0.0 class chi1 end eval ($end_rms_chi1 = $rms) eval ($end_viols_chi1 = $violations) eval ($end_test_rms_chi1 = $test_rms) eval ($end_test_viols_chi1 = $test_violations) display WORKING SET (start): $rms_phi $viols_phi $rms_chi1 $viols_chi1 display WORKING SET (end) : $end_rms_phi $end_viols_phi $end_rms_chi1 $end_viols_chi1 display TEST SET 2 (start): $test_rms_phi $test_viols_phi $test_rms_chi1 $test_viols_chi1 display TEST SET 2 (end) : $end_test_rms_phi $end_test_viols_phi $end_test_rms_chi1 $end_test_viols_chi1 stop